(2S)-N-(3,4-difluorophenyl)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanamide

• ChemBase ID: 195638
• Molecular Formular: C23H26F2N4O3
• Molecular Mass: 444.4743464
• Monoisotopic Mass: 444.19729715
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(c(cc4)F)F)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N[C@H](C(=O)Nc1ccc(c(c1)F)F)C(C)C
• InChI: InChI=1S/C23H26F2N4O3/c1-13(2)21(22(31)26-16-6-7-17(24)18(25)9-16)27-23(32)28-10-14-8-15(12-28)19-4-3-5-20(30)29(19)11-14/h3-7,9,13-15,21H,8,10-12H2,1-2H3,(H,26,31)(H,27,32)/t14-,15+,21+/m1/s1
• InChIKey: MGDJTRLJKJFOTF-WIEQDCTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3,4-difluorophenyl)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}butanamide
• IUPAC Traditional name: (2S)-N-(3,4-difluorophenyl)-3-methyl-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]butanamide

Database IDs

• PubChem SID: 164251548
• PubChem CID: 1799052

CALCULATED PROPERTIES

• Acid pKa: 12.945966
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8741671
• LogD (pH = 7.4): 1.8741666
• Log P: 1.8741678
• Molar Refractivity: 118.3518 cm^3
• Polarizability: 43.15909 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-AA isomer
• Classification: Derivatives & analogs of Natural Compounds